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Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions

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Abstract

Cycloarenes are polycyclic aromatic hydrocarbons formed by circularly fused benzene rings, which provide a potential cavity trap for metal ions. These polycyclic aromatics have been the focus of several studies due to their superaromaticity, magnetic and other electronic and geometric properties. The first representative of these macrocyclic conjugated compounds is kekulene, a doughnut-shaped structure consisting of cyclically arranged benzene rings with intriguing structural features that are suitable for theoretical studies including the study of conjugation circuits of \(\pi \) electrons. Topological characterization of such structures is thus essential for the prediction of their properties. In this study, we present two novel series of giant polycyclic compounds that are generated through tessellations of several kekulene doughnuts providing a potential molecular belt with multiple cavities. We have computed a number of topological quantity indices for such a 2D-sheet comprising of several kekulenes.

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Acknowledgements

The authors wish to dedicate this work to Professor Ramon Carbó -Dorca Carrė on the occasion of his 80th birthday and express our appreciation for his sustained contributions to quantum similarity measures and several applications of hypercubes.

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Authors and Affiliations

  1. Department of Mathematics, Loyola College, Chennai, 600034, India

    Micheal Arockiaraj & S. Ruth Julie Kavitha

  2. Department of Mathematics, Sri Venkateswara College of Engineering, Sriperumbudur, 602117, India

    S. Prabhu

  3. Department of Mathematics, Loyola College, University of Madras, Chennai, 600034, India

    M. Arulperumjothi

  4. School of Molecular Sciences, Arizona State University, Tempe, AZ, 85287-1604, USA

    Krishnan Balasubramanian

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  1. Micheal Arockiaraj
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Correspondence to Krishnan Balasubramanian.

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Arockiaraj, M., Prabhu, S., Arulperumjothi, M. et al. Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions. Theor Chem Acc 140, 43 (2021). https://doi.org/10.1007/s00214-021-02733-0

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